NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3052	3.276	146	A₁	0.9597
3051	3.277	244	B₂	0.9597
3051	3.278	48.43	A₁	0.9597
3051	3.278	78.98	B₂	0.9597
3049	3.28	227	A₁	0.9597
3047	3.282	51.06	B₂	0.9597
3036	3.294	20.97	A₁	0.9597
3036	3.294	46.83	B₂	0.9597
3035	3.295	8.739	A₁	0.9597
3033	3.297	72.7	B₂	0.9597
3032	3.298	27.27	A₁	0.9597
3032	3.299	2.178	B₂	0.9597
3031	3.299	5.091	A₁	0.9597
3030	3.3	8.188	B₂	0.9597
3030	3.3	0.0842	A₁	0.9597
3028	3.303	8.52	B₂	0.9597
3028	3.303	3.082	A₁	0.9597
3027	3.304	55.56	A₁	0.9597
3024	3.307	0.5412	B₂	0.9597
1625	6.153	0.5405	A₁	0.9691
1619	6.178	0.3383	B₂	0.9691
1613	6.199	5.706	A₁	0.9691
1606	6.225	4.401	B₂	0.9691
1604	6.233	7.061	A₁	0.9691
1598	6.258	0.4008	B₂	0.9691
1597	6.26	399	A₁	0.9691
1589	6.293	315.6	B₂	0.9691
1586	6.304	359.7	A₁	0.9691
1577	6.342	45.12	B₂	0.9691
1576	6.346	38.8	A₁	0.9691
1562	6.402	4.914	B₂	0.9691
1561	6.405	121.2	A₁	0.9691
1548	6.462	34.4	A₁	0.9691
1537	6.506	54.86	B₂	0.9691
1518	6.587	15.97	A₁	0.9691
1508	6.632	5.811	B₂	0.9691
1493	6.697	11.24	B₂	0.9691
1490	6.711	0.7375	B₂	0.9691
1488	6.718	5.164	A₁	0.9691
1481	6.753	20.67	A₁	0.9691
1476	6.777	41.46	B₂	0.9691
1471	6.796	0.3263	A₁	0.9691
1460	6.848	27.32	B₂	0.9691
1456	6.87	10.42	B₂	0.9691
1453	6.882	67.29	A₁	0.9691
1448	6.905	28.48	A₁	0.9691
1439	6.948	12.36	A₁	0.9691
1436	6.965	14.69	B₂	0.9691
1430	6.995	2.237	B₂	0.9691
1423	7.026	10.01	A₁	0.9691
1413	7.079	29.45	A₁	0.9691
1411	7.089	0.2206	B₂	0.9691
1406	7.111	20.37	B₂	0.9691
1401	7.138	3.242	A₁	0.9691
1397	7.157	24.11	A₁	0.9691
1397	7.158	0.0105	B₂	0.9691
1390	7.194	0.5117	B₂	0.9691
1387	7.212	4.433	B₂	0.9691
1386	7.216	5.514	A₁	0.9691
1384	7.226	2.691	B₂	0.9691
1377	7.263	1.859	A₁	0.9691
1376	7.268	4.257	B₂	0.9691
1372	7.287	18.48	A₁	0.9691
1367	7.315	24.75	B₂	0.9691
1359	7.356	1.411	A₁	0.9691
1356	7.374	8.141	B₂	0.9691
1353	7.389	8.888	A₁	0.9691
1343	7.446	20.56	A₁	0.9691
1333	7.5	4.449	B₂	0.9691
1324	7.554	29.06	B₂	0.9691
1323	7.556	115.6	A₁	0.9691
1312	7.622	78.02	B₂	0.9691
1308	7.648	252.3	A₁	0.9691
1305	7.664	192	B₂	0.9691
1290	7.75	69.23	A₁	0.9691
1284	7.788	123.5	A₁	0.9691
1280	7.811	91.71	B₂	0.9691
1271	7.869	0.4496	A₁	0.9691
1269	7.878	56.26	B₂	0.9691
1262	7.926	167.3	A₁	0.9691
1251	7.995	18.11	B₂	0.9691
1242	8.053	5.289	A₁	0.9691
1223	8.174	58.9	B₂	0.9691
1208	8.277	18.1	A₁	0.9691
1206	8.29	0.0231	B₂	0.9691
1201	8.324	4.697	A₁	0.9691
1185	8.44	10.06	B₂	0.9691
1184	8.447	37.95	B₂	0.9691
1179	8.485	10.51	A₁	0.9691
1176	8.502	0.4261	A₁	0.9691
1168	8.562	91.74	B₂	0.9691
1164	8.588	179.8	A₁	0.9691
1147	8.717	77.54	B₂	0.9691
1145	8.734	25.65	A₁	0.9691
1141	8.766	0.2419	B₂	0.9691
1136	8.804	9.45	B₂	0.9691
1125	8.885	0.0501	B₂	0.9691
1116	8.957	0.0568	A₁	0.9691
1108	9.026	2.249	A₁	0.9691
1092	9.153	2.436	B₂	0.9691
1086	9.204	19.03	A₁	0.9794
1071	9.336	0.228	B₂	0.9794
1034	9.671	3.394	A₁	0.9794
1029	9.721	3.535	A₁	0.9794
1011	9.893	0.0043	B₂	0.9794
989.8	10.1	3.38	B₂	0.9794
985.9	10.14	2.821	A₁	0.9794
977.9	10.23	0.0706	A₁	0.9794
939	10.65	6.394	B₂	0.9794
937.5	10.67	0.0013	B₁	0.9794
937	10.67	0	A₂	0.9794
930.8	10.74	0.1797	B₁	0.9794
928.6	10.77	0	A₂	0.9794
927.3	10.78	0.1094	B₁	0.9794
910.7	10.98	0	A₂	0.9794
899	11.12	0.2553	B₂	0.9794
890.5	11.23	0.4948	A₁	0.9794
868.2	11.52	128.5	B₁	0.9794
866	11.55	0	A₂	0.9794
857.8	11.66	0.0926	A₁	0.9794
851.4	11.74	48.29	B₁	0.9794
847.4	11.8	0	A₂	0.9794
843.6	11.85	31.62	B₁	0.9794
841.5	11.88	1.08	B₂	0.9794
833.6	12	3.538	A₁	0.9794
827	12.09	0.0308	B₂	0.9794
826.5	12.1	9.213	B₁	0.9794
816.7	12.25	0	A₂	0.9794
807.7	12.38	2.575	B₂	0.9794
801.8	12.47	0	A₂	0.9794
797.3	12.54	8.479	B₁	0.9794
796.9	12.55	0.975	A₁	0.9794
783.2	12.77	0	A₂	0.9794
781.2	12.8	0.6681	B₁	0.9794
771.4	12.96	0.0305	A₁	0.9794
771.1	12.97	11.94	B₁	0.9794
760.2	13.15	0	A₂	0.9794
758.7	13.18	0.1212	B₂	0.9794
758.5	13.18	0.2666	B₁	0.9794
752.8	13.28	0.4508	B₂	0.9794
746.1	13.4	0.0225	B₁	0.9794
742.1	13.47	0	A₂	0.9794
732.8	13.65	0	A₂	0.9794
732.4	13.65	0.0406	B₁	0.9794
731.1	13.68	0	A₂	0.9794
727.8	13.74	0.1022	A₁	0.9794
716	13.97	3.844	B₁	0.9794
712.6	14.03	0.3664	B₂	0.9794
702	14.24	0.6867	A₁	0.9794
699	14.31	0	A₂	0.9794
694.6	14.4	1.27	B₁	0.9794
681.3	14.68	0.0077	A₁	0.9794
662.5	15.1	0	A₂	0.9794
652.6	15.32	0.3584	B₁	0.9794
650.5	15.37	0.873	B₂	0.9794
645	15.5	2.026	B₂	0.9794
636.3	15.71	3.05	A₁	0.9794
626.8	15.95	6.432	A₁	0.9794
615.1	16.26	2.928	B₂	0.9794
614.6	16.27	0.0544	A₁	0.9794
610	16.39	0.1693	B₁	0.9794
606	16.5	0	A₂	0.9794
601.4	16.63	3.138	B₁	0.9794
599.7	16.67	0	A₂	0.9794
597.2	16.75	5.095	B₁	0.9794
591.3	16.91	0.3997	B₂	0.9794
588.9	16.98	0	A₂	0.9794
587.4	17.03	0.2088	B₁	0.9794
586.8	17.04	3.986	A₁	0.9794
580.3	17.23	0	A₂	0.9794
568	17.61	1.764	B₁	0.9794
563.1	17.76	1.683	B₁	0.9794
560.6	17.84	0	A₂	0.9794
558.9	17.89	0.0031	B₂	0.9794
558.1	17.92	3.396	B₁	0.9794
553	18.08	6.713	B₂	0.9794
550.3	18.17	0	A₂	0.9794
541.3	18.47	0.0335	A₁	0.9794
530.3	18.86	6.613	A₁	0.9794
528.7	18.91	0.1415	B₁	0.9794
521	19.19	0.0041	B₂	0.9794
513.5	19.47	0.0927	B₂	0.9794
487.5	20.51	0	A₂	0.9794
485.6	20.59	1.74	B₂	0.9794
480.5	20.81	0.0052	A₁	0.9794
479.5	20.85	0.792	A₁	0.9794
464.5	21.53	1.098	B₂	0.9794
453.3	22.06	0.0013	B₁	0.9794
447	22.37	0	A₂	0.9794
440.8	22.69	0.0019	A₁	0.9794
413.4	24.19	0.2878	B₂	0.9794
404.2	24.74	0.0851	B₁	0.9794
402.6	24.84	0	A₂	0.9794
399.6	25.03	0.082	A₁	0.9794
396.6	25.22	1.035	B₁	0.9794
387	25.84	0	A₂	0.9794
374.2	26.73	0.0802	B₁	0.9794
370	27.02	2.876	A₁	0.9794
365.3	27.37	0.2955	B₁	0.9794
364.7	27.42	0	A₂	0.9794
349.4	28.62	0.0809	B₁	0.9794
342.6	29.19	0.0963	B₂	0.9794
331.8	30.14	0	A₂	0.9794
326.7	30.6	0.0102	B₁	0.9794
325.1	30.76	1.448	B₂	0.9794
308.4	32.42	0.565	A₁	0.9794
295.4	33.85	0	A₂	0.9794
291.5	34.3	0.0495	B₁	0.9794
271.9	36.78	11.95	A₁	0.9794
264.5	37.81	0.1083	B₁	0.9794
251.1	39.83	0	A₂	0.9794
243.6	41.04	0.784	B₂	0.9794
236.6	42.27	0	A₂	0.9794
230.5	43.38	5.888	A₁	0.9794
228.3	43.8	2.926	B₁	0.9794
216.7	46.15	13.18	B₂	0.9794
215.9	46.31	0.106	B₁	0.9794
188.7	53	0	A₂	0.9794
176.8	56.56	0.5051	B₁	0.9794
143	69.94	0.1693	B₁	0.9794
134.6	74.28	0	A₂	0.9794
121.1	82.55	0	A₂	0.9794
118.1	84.7	0.0002	B₁	0.9794
85.02	117.6	0	B₁	0.9794
70.33	142.2	0	A₂	0.9794
53.41	187.2	0.5036	B₁	0.9794
37.96	263.5	0	A₂	0.9794
32.12	311.3	0.0024	B₁	0.9794

Vibrations

Note(s):

#b3lyp/6-31G* freq guess=check geom=check scf=(xqc,MaxConventional=64 maxcycles=128)

You are kindly asked to consider the following references for citation when using the database:

Bauschlicher, Jr., C.W., Ricca, A., Boersma, C., Allamandola, L.J., "THE NASA AMES PAH IR SPECTROSCOPIC DATABASE: COMPUTATIONAL VERSION 3.00 WITH UPDATED CONTENT AND THE INTRODUCTION OF MULTIPLE SCALING FACTORS", The Astrophysical Journal Supplement Series, 234, 32, 2018 10.3847/1538-4365/aaa019 — BibTeX - RIS
Boersma, C., Bauschlicher, Jr., C.W., Ricca, A., Mattioda, A.L., Cami, J., Peeters, E., Sánchez de Armas, F., Puerta Saborido, G., Hudgins, D.M., Allamandola, L.J., "THE NASA AMES PAH IR SPECTROSCOPIC DATABASE VERSION 2.00: UPDATED CONTENT, WEBSITE AND ON/OFFLINE TOOLS", The Astrophysical Journal Supplement Series, 211, 8, 2014 10.1088/0067-0049/211/1/8 — BibTeX - RIS
Mattioda, A.L., Hudgins, D. M., Boersma, C., Ricca, A., Peeters, E., Cami, J., Sánchez de Armas, F., Puerta Saborido, G., Bauschlicher, C.W., J., and Allamandola, L.J. "THE NASA AMES PAH IR SPECTROSCOPIC DATABASE: THE LABORATORY SPECTRA", The Astrophysical Journal Supplement Series, 251, 22, 2020 10.3847/1538-4365/abc2c8 — BibTeX - RIS
Ricca, A., Boersma, C., Maragkoudakis, A., Roser, J.E., Shannon, M.J., Allamandola, L.J., Bauschlicher Jr., C.W., "THE NASA AMES PAH IR SPECTROSCOPIC DATABASE: COMPUTATIONAL VERSION 4.00, SOFTWARE TOOLS, WEBSITE, AND DOCUMENTATION", The Astrophysical Journal Supplement Series, XXX, YYY, 2025 10.3847/1538-4365/ae1c38 — BibTeX - RIS